[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium

C21H21F2N2O+ — CID 169239894

IUPAC[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium
SMILESCc1ccc(C2CC2C(=O)N2CCC(=[NH2+])C2)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C21H20F2N2O/c1-12-5-6-14(16(9-12)20-18(22)3-2-4-19(20)23)15-10-17(15)21(26)25-8-7-13(24)11-25/h2-6,9,15,17,24H,7-8,10-11H2,1H3/p+1
InChIKeyHWEHWUZRDQXKPP-UHFFFAOYSA-O
MW355.41 g/mol
LogP2.48
Rot. Bonds3

About [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium

[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium (PubChem CID 169239894) has the molecular formula C21H21F2N2O+ and a molecular weight of 355.41 g/mol. Its IUPAC name is [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium.

Molecular Properties

Compound Name[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium
PubChem CID169239894
Molecular FormulaC21H21F2N2O+
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium
SMILESCc1ccc(C2CC2C(=O)N2CCC(=[NH2+])C2)c(-c2c(F)cccc2F)c1
InChIInChI=1S/C21H20F2N2O/c1-12-5-6-14(16(9-12)20-18(22)3-2-4-19(20)23)15-10-17(15)21(26)25-8-7-13(24)11-25/h2-6,9,15,17,24H,7-8,10-11H2,1H3/p+1
InChIKeyHWEHWUZRDQXKPP-UHFFFAOYSA-O
XLogP2.48
TPSA45.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 176848225
N-[(4R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176849009
[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanylamino)piperidin-1-yl]methanone
CID 170293763
[2-[2-(2,6-difluorophenyl)-4-fluorophenyl]cyclopropyl]-[3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141609
(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 154742389
N-[(4S)-1-[(1R,2R)-2-[4-(difluoromethyl)-2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azepan-4-yl]methanesulfonamide
CID 176848621
N-[(3R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]methanesulfonamide
CID 176849050
N-[(1R,5S)-3-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanesulfonamide
CID 176848998
[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
CID 174141655
(4-amino-2-methylazepan-1-yl)-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]methanone
CID 169240002
1-[2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]-2-[(sulfinamoylamino)methyl]azetidine
CID 170293937
N-[1-[1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethyl]ethanesulfonamide
CID 174141718

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium?
The IUPAC name of [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium (CID 169239894) is [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium.
What is the SMILES notation for [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium?
The canonical SMILES for [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium is Cc1ccc(C2CC2C(=O)N2CCC(=[NH2+])C2)c(-c2c(F)cccc2F)c1.
What is the InChIKey of [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium?
The InChIKey is HWEHWUZRDQXKPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20F2N2O/c1-12-5-6-14(16(9-12)20-18(22)3-2-4-19(20)23)15-10-17(15)21(26)25-8-7-13(24)11-25/h2-6,9,15,17,24H,7-8,10-11H2,1H3/p+1.
What are the key properties of [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium?
[1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium has a molecular weight of 355.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-(2,6-difluorophenyl)-4-methylphenyl]cyclopropanecarbonyl]pyrrolidin-3-ylidene]azanium is sourced from PubChem (CID 169239894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).